3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid

C25H17BrF3NO3 — CID 10481653

IUPAC3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCc2c(F)cc(F)cc2F)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C25H17BrF3NO3/c1-14-5-7-23(30(14)18-4-2-3-15(9-18)25(31)32)19-10-16(26)6-8-24(19)33-13-20-21(28)11-17(27)12-22(20)29/h2-12H,13H2,1H3,(H,31,32)
InChIKeyXDPVBRZHAPBMEQ-UHFFFAOYSA-N
MW516.31 g/mol
LogP6.91
Rot. Bonds6

About 3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid

3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 10481653) has the molecular formula C25H17BrF3NO3 and a molecular weight of 516.31 g/mol. Its IUPAC name is 3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
PubChem CID10481653
Molecular FormulaC25H17BrF3NO3
Molecular Weight516.31 g/mol
Exact Mass515.03
IUPAC Name3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(Br)ccc2OCc2c(F)cc(F)cc2F)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C25H17BrF3NO3/c1-14-5-7-23(30(14)18-4-2-3-15(9-18)25(31)32)19-10-16(26)6-8-24(19)33-13-20-21(28)11-17(27)12-22(20)29/h2-12H,13H2,1H3,(H,31,32)
InChIKeyXDPVBRZHAPBMEQ-UHFFFAOYSA-N
XLogP6.91
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.31
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (CID 10481653) is 3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is Cc1ccc(-c2cc(Br)ccc2OCc2c(F)cc(F)cc2F)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The InChIKey is XDPVBRZHAPBMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrF3NO3/c1-14-5-7-23(30(14)18-4-2-3-15(9-18)25(31)32)19-10-16(26)6-8-24(19)33-13-20-21(28)11-17(27)12-22(20)29/h2-12H,13H2,1H3,(H,31,32).
What are the key properties of 3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid has a molecular weight of 516.31 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 10481653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).